The newly realized twisted graphene systems such as twisted bilayer graphene (TBG), twisted double bilayer graphene (TDBG), and twisted trilayer graphene (TTG) have attracted widespread theoretical attention. Therefore, a simple and accurate model of the systems is of vital importance for the further study. Here, we construct the symmetry-adapted localized Wannier functions and the corresponding $\textit{ab initio}$ minimal two-valley four-band effective tight-binding models for generic twisted graphene systems with small twist angle. Such two-valley model evades the Wannier obstruction caused by the fragile topology in one-valley model. The real space valley operator is introduced to explicitly describe the valley $U_{v}\left(1\right)$ symmetry. Each symmetry-adapted Wannier orbital shows a peculiar three-peak form with its maximum at AA spots and its center at AB or BA spots. An extended Hubbard model is also given and the related parameters are presented explicitly. We provide an approach to systematically build the Wannier tight-binding model for generic twisted graphene systems. Our model provides a firm basis for further study of the many-body effects in these systems.
We propose a method for studying the strong interaction regimes in twisted bilayer graphene using hybrid Wannier functions, that are Wannier-like in one direction and Bloch-like in the other. We focus on the active bands as given by the continuum model proposed by Bistritzer and MacDonald, and discuss the properties of corresponding hybrid Wannier functions. We then employ the method for a study of the fillings of $\pm 3$ electrons per moiré cell using the Hartree-Fock method. We discuss at length different regimes under which a quantized anomalous Hall effect is seen in these two fillings.
A remarkable feature of the band structure of bilayer graphene at small twist angle is the appearance of isolated bands near neutrality, whose bandwidth can be reduced at certain magic angles (eg. $θ\sim 1.05^\circ$). In this regime, correlated insulating states and superconductivity have been experimentally observed. A microscopic description of these phenomena requires an understanding of universal aspects of the band structure, which we discuss here. First, we point out the importance of emergent symmetries, such as valley conservation, which are excellent symmetries in the limit of small t…
Wannier tight-binding models are effective models constructed from first-principles calculations. As such, they bridge a gap between the accuracy of first-principles calculations and the computational simplicity of effective models. In this work, we extend the existing methodology of creating Wannier tight-binding models from first-principles calculations by introducing the symmetrization post-processing step, which enables the production of Wannier-like models that respect the symmetries of the considered crystal. Furthermore, we implement automatic workflows, which allow for producing a larg…
Ab-initio calculation of magnetocrystalline anisotropy energy (MCAE) often requires a strict convergence criterion and a dense k-point mesh to sample the Brillouin zone, making its convergence problematic and time-consuming. The force theorem for MCAE states that MCAE can be calculated by the band energy difference between two magnetization directions at a fixed potential. The maximally localized Wannier function can be utilized to construct a compact Hilbert space of low-lying electron states and interpolate band eigenvalues with high precession. We combine the force theorem and the Wannier i…
We construct a Wannier basis for twisted bilayer graphene that is projected only from the Bloch functions of the twisted bilayer flat bands. The $C_3$ and $C_{2} \mathcal{T}$ symmetries act locally on the Wannier functions while the Wannier function charge density is strongly peaked at the triangular sites and becomes fully sublattice-polarized in the chiral limit. The Wannier functions have a power-law tail, due to the topological obstruction, but most of the charge density is concentrated within one unit cell so that the on-site local Coulomb interaction is much larger than the further neigh…
We develop an effective extended Hubbard model to describe the low-energy electronic properties of the twisted bilayer graphene. By using the Bloch states in the effective continuum model and with the aid of the maximally localized algorithm, we construct the Wannier orbitals and obtain an effective tight-binding model on the emergent honeycomb lattice. We found the Wannier state takes a peculiar three-peak form in which the amplitude maxima are located at the triangle corners surrounding the center. We estimate the direct Coulomb interaction and the exchange interaction between the Wannier st…
Twisted bilayer graphene (TBLG) has emerged as an important platform for studying correlated phenomena, including unconventional superconductivity, in two-dimensional systems. The complexity of the atomic-scale structures in TBLG has made even the study of single-particle physics at low energies around the Fermi level, quite challenging. Our goal here is to provide a convenient and physically motivated picture of single-particle physics in TBLG using reduced models with the smallest possible number of localized orbitals. The reduced models exactly reproduce the low-energy bands of \textit{ab-i…
We present a comprehensive first-principles study of the ballistic transport properties of low dimensional nanostructures such as linear chains of atoms (Al, C) and carbon nanotubes in presence of defects. A novel approach is introduced where quantum conductance is computed from the combination of accurate plane-wave electronic structure calculations, the evaluation of the corresponding maximally-localized Wannier functions, and the calculation of transport properties by a real-space Green's function method based on the Landauer formalism. This approach is computationally very efficient, can b…
We introduce an approach to derive realistic Coulomb interaction terms in free standing layered materials and vertical heterostructures from ab-initio modelling of the corresponding bulk materials. To this end, we establish a combination of calculations within the framework of the constrained random phase approximation, Wannier function representation of Coulomb matrix elements within some low energy Hilbert space and continuum medium electrostatics, which we call Wannier function continuum electrostatics (WFCE). For monolayer and bilayer graphene we reproduce full ab-initio calculations of th…
We have performed an \it {ab initio} investigation of transition metals (TMs = Mo, Ru, Co, and Pt) embedded in twisted bilayer graphene (tBG) layers. Our total energy results reveal that, triggered by the misalignment between the graphene layers, Mo and Ru atoms may form a quasi-periodic (triangular) array of intercalated atoms. In contrast, the formation of those structures is not expected for the other TMs, Co and Pt atoms. The net magnetic moment (m) of Mo and Ru atoms may be quenched upon intercalation, depending on the stacking region (AA or AB). For instance, we find a magnetic moment of…
We show that the Wannier obstruction and the fragile topology of the nearly flat bands in twisted bilayer graphene at magic angle are manifestations of the nontrivial topology of two-dimensional real wave functions characterized by the Euler class. To prove this, we examine the generic band topology of two dimensional real fermions in systems with space-time inversion $I_{ST}$ symmetry. The Euler class is an integer topological invariant classifying real two band systems. We show that a two-band system with a nonzero Euler class cannot have an $I_{ST}$-symmetric Wannier representation. Moreove…
Twisted moiré superlattices (TMSs) are fascinating materials with exotic physical properties. Despite tremendous studies on electronic, photonic and phononic TMSs, it has never been witnessed that TMSs can exhibit higher-order band topology. Here, we report on the experimental observation of higher-order topological states in acoustic TMSs. By introducing moiré twisting in bilayer honeycomb lattices of coupled acoustic resonators, we find a regime with designed interlayer couplings where a sizable band gap with higher-order topology emerges. This higher-order topological phase host unique topo…
We revisit the localized Wannier state description of the twisted bilayer graphene, focusing on the chiral limit. We provide a simple method for constructing such 2D exponentially localized -- yet valley polarized -- Wannier states, centered on the sites of the honeycomb lattice, paying particular attention to maintaining all the unobstructed symmetries. This includes the unitary particle-hole symmetry, and the combination of $C_2\mathcal{T}$ and the chiral particle-hole symmetry. The $C_2\mathcal{T}$ symmetry alone remains topologically obstructed and is not represented in a simple site-to-si…
The potential energy surface (PES) of interlayer interaction of twisted bilayer graphene with vacancies in one of the layers is investigated via density functional theory (DFT) calculations with van der Waals corrections. These calculations give a non-negligible magnitude of PES corrugation of 28 meV per vacancy and barriers for relative sliding of the layers of 7 - 8 meV per vacancy for the moiré pattern with coprime indices (2,1) (twist angle 21.8$^\circ$). At the same time, using the semiempirical potential fitted to the DFT results, we confirm that twisted bilayer graphene without defects …
The excitonic spectra of single layer GeS and GeSe are predicted by ab initio GW-Bethe Salpeter equation calculations. G 0 W 0 calculations for the band structures find a fundamental band gap of 2.85 eV for GeS and 1.70 eV for GeSe monolayer. However, excitons are tightly bound, specially in GeS at the Γ point, where the quasi-particle interactions are so strong that they shift the Γ exciton peak energy into the visible range and below the off-Γ exciton peak. The lowest energy excitons in both materials are excited by light along the zigzag direction and have exciton binding energies of 1.05 e…
Magic-angle twisted bilayer graphene exhibits a panoply of many-body phenomena that are intimately tied to the appearance of narrow and well-isolated electronic bands. The microscopic ingredients that are responsible for the complex experimental phenomenology include electron-electron (phonon) interactions and non-trivial Bloch wavefunctions associated with the narrow bands. Inspired by recent experiments, we focus on two independent quantities that are considerably modified by Coulomb interaction driven band renormalization, namely the density of states and the minimal spatial extent associat…
In this paper, we derive lattice models for the narrow moiré bands of the AB-stacked twisted WSe$_2$ homobilayer through continuum model and Wannier orbital construction. Previous work has shown that an approximate SU(4) Hubbard model may be realized by combining spin and layer because inter-layer tunneling is suppressed due to spin $S_z$ conservation. However, Rashba spin-orbit coupling (SOC) was ignored in the previous analysis. Here, we show that a Rashba SOC of reasonable magnitude can induce a finite but very small inter-layer hopping in the final lattice Hubbard model. At total filling $…
We present efficient angle-dependent low-energy Hamiltonians to describe the properties of the twisted bilayer graphene (tBLG) heterostructure, based on {\it ab initio} calculations of mechanical relxation and electronic structure. The angle-dependent relaxed atomic geometry is determined by continuum elasticity theory, which induces both in-plane and out-of-plane deformations in the stacked graphene layers. The electronic properties corresponding to the deformed geometry are derived from a Wannier transformation to local interactions obtained from Density Functional Theory calculations. With …
We construct a heavy fermion representation for twisted bilayer graphene (TBG) systems. Two local orbitals (per spin/valley) are analytically found, which are exactly the maximally localized zero modes of the continuum Hamiltonian near the AA-stacking center. They have similar properties to the Wannier functions in [arXiv:2111.05865v2], but also have a clear interpretation as the zeroth pseudo Landau levels (ZLL) of Dirac fermions under the uniform strain field created by twisting [arXiv:1810.03103v3]. The electronic states of TBG can be viewed as the hybridization between these ZLL orbitals a…
The intense theoretical and experimental interest in topological insulators and semimetals has established band structure topology as a fundamental material property. Consequently, identifying band topologies has become an important, but often challenging problem, with no exhaustive solution at the present time. In this work we compile a series of techniques, some previously known, that allow for a solution to this problem for a large set of the possible band topologies. The method is based on tracking hybrid Wannier charge centers computed for relevant Bloch states, and it works at all levels…
The moiré potential of graphene on hexagonal boron nitride (hBN) generates a supercell sufficiently large as to thread a full magnetic flux quantum $Φ_0$ for experimentally accessible magnetic field strengths. Close to rational fractions of $Φ_0$, $p/q \cdotΦ_0$, magnetotranslation invariance is restored giving rise to Brown-Zak fermions featuring the same dispersion relation as in the absence of the field. Employing a highly efficient numerical approach we have performed the first realistic simulation of the magnetoconductance for a 250 nm wide graphene ribbon on hexagonal boron nitride using…
The topology of electronic states in band insulators with mirror symmetry can be classified in two different ways. One is in terms of the mirror Chern number, an integer that counts the number of protected Dirac cones in the Brillouin zone of high-symmetry surfaces. The other is via a $\mathbb{Z}_2$ index that distinguishes between systems that have a nonzero quantized orbital magnetoelectric coupling ("axion-odd"), and those that do not ("axion-even"); this classification can also be induced by other symmetries in the magnetic point group, including time reversal and inversion. A systematic c…
In this work we performed density functional theory calculations for a twisted bilayer graphene (BLG). Several conmensurable rotation angles were analyzed and for each one a constant height mode STM image was obtained. These STM images, calculated under the Tersoff-Hamman theory, reproduce the main features experimentally observed, paticularly superstructures and giant corrugations. In this way we confirm that STM characterization of twisted BLG can produce superstructures whose tunneling current intensity maxima occur over regions with $AA$ stacking. Additionally we give new evidence in favou…
Using the method developed in the companion paper, we construct the effective continuum theories for two different microscopic tight binding models of the twisted bilayer graphene at the twist angle of $1.05^\circ$, one Slater-Koster based and the other ab-initio Wannier based. The energy spectra obtained from the continuum theory -- either for rigid twist or including lattice relaxation -- are found to be in nearly perfect agreement with the spectra from the tight binding models when the gradient expansion is carried out to second order, demonstrating the validity of the method. We also analy…
Monolayer graphene placed with a twist on top of AB-stacked bilayer graphene hosts topological flat bands in a wide range of twist angles. The dispersion of these bands and gaps between them can be efficiently controlled by a perpendicular electric field, which induces topological transitions accompanied by changes of the Chern numbers. In the regime where the applied electric field induces gaps between the flat bands, we find a relatively uniform distribution of the Berry curvature. Consequently, interaction-induced valley- and/or spin-polarized states at integer filling factors are energetic…
We address the intrinsic polarisation and screening of external electric field in a broad range of ordered and twisted configurations of multilayer graphene, using an ab initio approach combining density functional theory and the Wannier function formalism. We show that multilayer graphene is intrinsically polarized due to the crystal field effect, an effect that is often neglected in tight-binding models of twisted bilayer graphene and similar systems. This intrinsic polarization of the order of up to few tens of meVs has different out-of-plane alignments in ordered and twisted graphene multi…
We study the role of hopping matrix elements of the position operator $\mathbf{\hat{r}}$ in tight-binding calculations of linear and nonlinear optical properties of solids. Our analysis relies on a Wannier-interpolation scheme based on \textit{ab initio} calculations, which automatically includes matrix elements of $\mathbf{\hat{r}}$ between different Wannier orbitals. A common approximation, both in empirical tight-binding and in Wannier-interpolation calculations, is to discard those matrix elements, in which case the optical response only depends on the on-site energies, Hamiltonian hopping…
We review analytical and numerical studies of correlated insulating states in twisted bilayer graphene, focusing on real-space lattice models constructions and their unbiased quantum many-body solutions. We show that by constructing localized Wannier states for the narrow bands, the projected Coulomb interactions can be approximated by interactions of cluster charges with assisted nearest neighbor hopping terms. With the interaction part only, the Hamiltonian is $SU(4)$ symmetric considering both spin and valley degrees of freedom. In the strong coupling limit where the kinetic terms are negle…
We present an ab initio analysis of a continuous Hamiltonian that maps into the celebrated Haldane model. The tunnelling coefficients of the tight-binding model are computed by means of two independent methods - one based on the maximally localized Wannier functions, the other through analytic expressions in terms of gauge-invariant properties of the spectrum - that provide a remarkable agreement and allow to accurately reproduce the exact spectrum of the continuous Hamiltonian. By combining these results with the numerical calculation of the Chern number, we are able to draw the phase diagram…
We present an accurate \textit{ab-initio} tight-binding hamiltonian for the transition-metal dichalcogenides, MoS$_2$, MoSe$_2$, WS$_2$, WSe$_2$, with a minimal basis (the \textit{d} orbitals for the metal atoms and \textit{p} orbitals for the chalcogen atoms) based on a transformation of the Kohn-Sham density function theory (DFT) hamiltonian to a basis of maximally localized Wannier functions (MLWF). The truncated tight-binding hamiltonian (TBH), with only on-site, first and partial second neighbor interactions, including spin-orbit coupling, provides a simple physical picture and the symmet…
We report that two rotated layers of blue phosphorene behave as a direct band gap semiconductor. The optical spectrum shows absorption peaks in the visible region of the spectrum and in addition the energy of these peaks can be tuned with the rotational angle. These findings makes twisted bilayer blue phosphorene a strong candidate as a solar cell or photodetection device. Our results are based on ab initio calculations of several rotated blue phosphorene layers.
Although much progress has been made on the physics of magic angle twisted bilayer graphene at integer fillings, little attention has been given to fractional fillings. Here we show that the three-peak structure of Wannier orbitals, dictated by the symmetry and topology of flat bands, facilitates the emergence of a novel state at commensurate fractional filling of $ν= n \pm 1/3$. We dub this state a "fractional correlated insulator". Specifically for the filling of $\pm 1/3$ electrons per moiré unit cell, we show that short-range interactions alone imply an approximate extensive entropy due to…
We present a two-step method specifically tailored for band structure calculation of the small-angle moiré-pattern materials which contain tens of thousands of atoms in a unit cell. In the first step, the self-consistent field calculation for ground state is performed with $O(N)$ Krylov subspace method implemented in OpenMX. Secondly, the crystal momentum dependent Bloch Hamiltonian and overlap matrix are constructed from the results obtained in the first step and only a small number of eigenvalues near the Fermi energy are solved with shift-invert and Lanczos techniques. By systematically tun…
We theoretically study the electrical, thermal and thermoelectric transport properties of graphene nanoribbons under torsional deformations. The modelling follows a nonequilibrium Green's function approach in the ballistic transport regime, describing the electrical and phononic properties through \textit{ab-initio} density functional theory and empirical interatomic potentials, respectively. We consider two different types of deformations, a continuous twist of a given angle applied to the nanoribbon, and two consecutive twists applied in opposite angular directions. The numerical results are…
